4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(2-chloro-6-fluorobenzoyl)-methylamino]phenyl]-5-chloro-N-(2,3-dihydroxypropyl)pyridine-2-carboxamide

C28H27Cl2FN4O4 — CID 90078129

IUPAC4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(2-chloro-6-fluorobenzoyl)-methylamino]phenyl]-5-chloro-N-(2,3-dihydroxypropyl)pyridine-2-carboxamide
SMILESCN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(=O)NCC(O)CO)ncc2Cl)cc1N1CC2CC2C1
InChIInChI=1S/C28H27Cl2FN4O4/c1-34(28(39)26-20(29)3-2-4-22(26)31)24-6-5-15(8-25(24)35-12-16-7-17(16)13-35)19-9-23(32-11-21(19)30)27(38)33-10-18(37)14-36/h2-6,8-9,11,16-18,36-37H,7,10,12-14H2,1H3,(H,33,38)
InChIKeyUXRQTUOZKHVZJO-UHFFFAOYSA-N
MW573.45 g/mol
LogP4.01
Rot. Bonds8

About 4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(2-chloro-6-fluorobenzoyl)-methylamino]phenyl]-5-chloro-N-(2,3-dihydroxypropyl)pyridine-2-carboxamide

4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(2-chloro-6-fluorobenzoyl)-methylamino]phenyl]-5-chloro-N-(2,3-dihydroxypropyl)pyridine-2-carboxamide (PubChem CID 90078129) has the molecular formula C28H27Cl2FN4O4 and a molecular weight of 573.45 g/mol. Its IUPAC name is 4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(2-chloro-6-fluorobenzoyl)-methylamino]phenyl]-5-chloro-N-(2,3-dihydroxypropyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(2-chloro-6-fluorobenzoyl)-methylamino]phenyl]-5-chloro-N-(2,3-dihydroxypropyl)pyridine-2-carboxamide
PubChem CID90078129
Molecular FormulaC28H27Cl2FN4O4
Molecular Weight573.45 g/mol
Exact Mass572.14
IUPAC Name4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(2-chloro-6-fluorobenzoyl)-methylamino]phenyl]-5-chloro-N-(2,3-dihydroxypropyl)pyridine-2-carboxamide
SMILESCN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(=O)NCC(O)CO)ncc2Cl)cc1N1CC2CC2C1
InChIInChI=1S/C28H27Cl2FN4O4/c1-34(28(39)26-20(29)3-2-4-22(26)31)24-6-5-15(8-25(24)35-12-16-7-17(16)13-35)19-9-23(32-11-21(19)30)27(38)33-10-18(37)14-36/h2-6,8-9,11,16-18,36-37H,7,10,12-14H2,1H3,(H,33,38)
InChIKeyUXRQTUOZKHVZJO-UHFFFAOYSA-N
XLogP4.01
TPSA106.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.45
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(2-chloro-6-fluorobenzoyl)-methylamino]phenyl]-5-chloro-N-(2,3-dihydroxypropyl)pyridine-2-carboxamide with MolForge

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Related Compounds

N-[4-[3-acetamido-1-(oxetan-3-yl)pyrazol-5-yl]-2-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide
CID 122184216
N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[3-(1,3-dihydroxypropan-2-ylcarbamoylamino)-1-propan-2-ylpyrazol-5-yl]phenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide
CID 122184130
2-chloro-N-[4-[2-chloro-5-(7-hydroxy-6,6-dimethylheptanoyl)phenyl]-2-(3-fluoroazetidin-1-yl)phenyl]-6-fluoro-N-methylbenzamide
CID 123245950
N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-pyrrolidin-1-ylphenyl]-2-chloro-6-fluoro-N-methylbenzamide
CID 122184181
N-[5-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide
CID 122184118
2-chloro-6-fluoro-N-[2-(3-fluoroazetidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylbenzamide
CID 90078196
N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-phenylphenyl]-2-chloro-6-fluoro-N-methylbenzamide
CID 122184214
2-[[4-chloro-3-[4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzoyl]amino]ethanesulfonic acid
CID 123718179
3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[methyl(1-phenylethenyl)amino]phenyl]-4-chlorobenzamide
CID 90078037
5-bromo-N-[(2S)-2,3-dihydroxypropyl]pyridine-2-carboxamide
CID 124510748
2-chloro-N-[5-[2-chloro-5-(2-hydroxyethylcarbamoyl)phenyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-6-fluoro-N-methylbenzamide
CID 72721695
N-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclopropylmethylsulfanyl)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide
CID 123318396

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(2-chloro-6-fluorobenzoyl)-methylamino]phenyl]-5-chloro-N-(2,3-dihydroxypropyl)pyridine-2-carboxamide?
The IUPAC name of 4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(2-chloro-6-fluorobenzoyl)-methylamino]phenyl]-5-chloro-N-(2,3-dihydroxypropyl)pyridine-2-carboxamide (CID 90078129) is 4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(2-chloro-6-fluorobenzoyl)-methylamino]phenyl]-5-chloro-N-(2,3-dihydroxypropyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(2-chloro-6-fluorobenzoyl)-methylamino]phenyl]-5-chloro-N-(2,3-dihydroxypropyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(2-chloro-6-fluorobenzoyl)-methylamino]phenyl]-5-chloro-N-(2,3-dihydroxypropyl)pyridine-2-carboxamide is CN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(=O)NCC(O)CO)ncc2Cl)cc1N1CC2CC2C1.
What is the InChIKey of 4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(2-chloro-6-fluorobenzoyl)-methylamino]phenyl]-5-chloro-N-(2,3-dihydroxypropyl)pyridine-2-carboxamide?
The InChIKey is UXRQTUOZKHVZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2FN4O4/c1-34(28(39)26-20(29)3-2-4-22(26)31)24-6-5-15(8-25(24)35-12-16-7-17(16)13-35)19-9-23(32-11-21(19)30)27(38)33-10-18(37)14-36/h2-6,8-9,11,16-18,36-37H,7,10,12-14H2,1H3,(H,33,38).
What are the key properties of 4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(2-chloro-6-fluorobenzoyl)-methylamino]phenyl]-5-chloro-N-(2,3-dihydroxypropyl)pyridine-2-carboxamide?
4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(2-chloro-6-fluorobenzoyl)-methylamino]phenyl]-5-chloro-N-(2,3-dihydroxypropyl)pyridine-2-carboxamide has a molecular weight of 573.45 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(2-chloro-6-fluorobenzoyl)-methylamino]phenyl]-5-chloro-N-(2,3-dihydroxypropyl)pyridine-2-carboxamide is sourced from PubChem (CID 90078129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).